4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H24N6O3S2 — CID 36641371

IUPAC4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CSc3ccc(S(=O)(=O)N4CCCCC4)cn3)nnc12
InChIInChI=1S/C22H24N6O3S2/c1-2-27-21(29)17-8-4-5-9-18(17)28-19(24-25-22(27)28)15-32-20-11-10-16(14-23-20)33(30,31)26-12-6-3-7-13-26/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3
InChIKeyUEPJYYPMHBGVLW-UHFFFAOYSA-N
MW484.61 g/mol
LogP2.93
Rot. Bonds6

About 4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 36641371) has the molecular formula C22H24N6O3S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is 4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID36641371
Molecular FormulaC22H24N6O3S2
Molecular Weight484.61 g/mol
Exact Mass484.14
IUPAC Name4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(CSc3ccc(S(=O)(=O)N4CCCCC4)cn3)nnc12
InChIInChI=1S/C22H24N6O3S2/c1-2-27-21(29)17-8-4-5-9-18(17)28-19(24-25-22(27)28)15-32-20-11-10-16(14-23-20)33(30,31)26-12-6-3-7-13-26/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3
InChIKeyUEPJYYPMHBGVLW-UHFFFAOYSA-N
XLogP2.93
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55481603
1-(difluoromethyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzimidazole
CID 24630092
2-ethyl-5-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 18130725
N-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]phenyl]acetamide
CID 36562613
2-[(4-chlorophenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7759312
1-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39975394
N-phenyl-4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 38969728
N-cyclopropyl-2-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylsulfanyl]quinoline-4-carboxamide
CID 36729620
4-ethyl-1-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 36539937
5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 36807211
4-ethyl-1-[(2-methyl-5-methylsulfonylanilino)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 25349318
4-ethyl-1-[[3-(methylamino)piperidin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 119919143

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 36641371) is 4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(=O)c2ccccc2n2c(CSc3ccc(S(=O)(=O)N4CCCCC4)cn3)nnc12.
What is the InChIKey of 4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is UEPJYYPMHBGVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S2/c1-2-27-21(29)17-8-4-5-9-18(17)28-19(24-25-22(27)28)15-32-20-11-10-16(14-23-20)33(30,31)26-12-6-3-7-13-26/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3.
What are the key properties of 4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 484.61 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 36641371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).